N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide

• ChemBase编号: 222734
• 分子式: C24H27N3O5
• 平均质量: 437.48828
• 单一同位素质量: 437.19507098
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2nn(c3c2Cc2c3cc(c(c2)OC)OC)C)ccc1OC
• InChI: InChI=1S/C24H27N3O5/c1-27-23-16-13-21(32-5)20(31-4)12-15(16)11-17(23)22(26-27)24(28)25-9-8-14-6-7-18(29-2)19(10-14)30-3/h6-7,10,12-13H,8-9,11H2,1-5H3,(H,25,28)
• InChIKey: YPQBVGVINUPQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazole-3-carboxamide

登记号

• PubChem SID: 164278644
• PubChem CID: 39378451

理论计算性质

• Acid pKa: 7.7601132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9271166
• LogD (pH = 7.4): 2.77229
• Log P: 2.9294965
• 摩尔折射率: 132.4778 cm^3
• 极化性: 47.062164 Å^3
• 极化表面积: 83.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds